(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid

C16H24N2O5S — CID 119193995

IUPAC(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-5-11(4)14(16(20)21)17-15(19)12-7-6-8-13(9-12)24(22,23)18-10(2)3/h6-11,14,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1
InChIKeyCTGHVUZMEFTOOW-FZMZJTMJSA-N
MW356.44 g/mol
LogP1.60
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid (PubChem CID 119193995) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
PubChem CID119193995
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-5-11(4)14(16(20)21)17-15(19)12-7-6-8-13(9-12)24(22,23)18-10(2)3/h6-11,14,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1
InChIKeyCTGHVUZMEFTOOW-FZMZJTMJSA-N
XLogP1.60
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
CID 119211489
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
N-(2-methoxyethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26500829
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid (CID 119193995) is (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid?
The InChIKey is CTGHVUZMEFTOOW-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-5-11(4)14(16(20)21)17-15(19)12-7-6-8-13(9-12)24(22,23)18-10(2)3/h6-11,14,18H,5H2,1-4H3,(H,17,19)(H,20,21)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119193995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).